CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at mPW1PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-233.611413
Energy at 298.15K	-233.622595
Nuclear repulsion energy	199.733753

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3603	7.82
2	A	3171	3007	48.69
3	A	3169	3005	33.58
4	A	3163	3000	5.50
5	A	3162	2999	4.97
6	A	3142	2980	56.49
7	A	3136	2974	3.32
8	A	3085	2925	9.01
9	A	3068	2909	32.66
10	A	3063	2904	17.71
11	A	1550	1469	7.99
12	A	1539	1460	4.95
13	A	1530	1451	2.52
14	A	1517	1438	0.05
15	A	1513	1435	0.04
16	A	1504	1426	0.03
17	A	1454	1379	4.45
18	A	1438	1363	35.13
19	A	1426	1352	16.71
20	A	1394	1322	27.71
21	A	1287	1220	25.38
22	A	1273	1207	59.40
23	A	1184	1123	59.57
24	A	1060	1005	1.54
25	A	1044	990	10.46
26	A	968	918	0.97
27	A	967	917	31.00
28	A	941	892	0.73
29	A	927	879	0.14
30	A	767	727	1.85
31	A	467	443	13.08
32	A	460	436	9.35
33	A	411	390	0.43
34	A	341	323	22.39
35	A	337	320	1.11
36	A	313	297	89.60
37	A	274	260	0.06
38	A	262	248	2.62
39	A	205	194	2.88

Unscaled Zero Point Vibrational Energy (zpe) 30153.8 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 28594.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G*

A	B	C
0.15788	0.15705	0.15071

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.000	0.017
H2	1.740	1.275	-0.219
H3	0.204	2.152	-0.093
H4	0.637	1.317	-1.600
C5	0.682	1.260	-0.508
H6	-1.977	0.879	0.058
H7	-1.972	-0.892	0.056
H8	-1.612	-0.003	-1.440
C9	-1.482	-0.004	-0.355
H10	0.221	-2.150	-0.087
H11	1.749	-1.261	-0.226
H12	0.639	-1.317	-1.600
C13	0.690	-1.256	-0.508
H14	0.942	0.003	1.718
O15	0.015	-0.000	1.444

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1746	2.1645	2.1826	1.5288	2.1593	2.1594	2.1696	1.5230	2.1645	2.1745	2.1826	1.5288	1.9463	1.4271
H2	2.1746		1.7733	1.7678	1.0967	3.7487	4.3068	3.7899	3.4697	3.7494	2.5365	3.1365	2.7560	2.4514	2.7150
H3	2.1645	1.7733		1.7767	1.0935	2.5296	3.7437	3.1235	2.7492	4.3017	3.7489	3.8066	3.4673	2.9051	2.6509
H4	2.1826	1.7678	1.7767		1.0945	3.1269	3.7982	2.6131	2.7908	3.8058	3.1264	2.6340	2.7960	3.5817	3.3751
C5	1.5288	1.0967	1.0935	1.0945		2.7457	3.4630	2.7803	2.5115	3.4672	2.7527	2.7993	2.5167	2.5696	2.4178
H6	2.1593	3.7487	2.5296	3.1269	2.7457		1.7706	1.7768	1.0934	3.7455	4.3068	3.7965	3.4630	3.4700	2.5810
H7	2.1594	4.3068	3.7437	3.7982	3.4630	1.7706		1.7768	1.0934	2.5322	3.7498	3.1201	2.7447	3.4712	2.5824
H8	2.1696	3.7899	3.1235	2.6131	2.7803	1.7768	1.7768		1.0935	3.1308	3.7893	2.6112	2.7818	4.0616	3.3119
C9	1.5230	3.4697	2.7492	2.7908	2.5115	1.0934	1.0934	1.0935		2.7527	3.4698	2.7878	2.5116	3.1890	2.3403
H10	2.1645	3.7494	4.3017	3.8058	3.4672	3.7455	2.5322	3.1308	2.7527		1.7733	1.7767	1.0935	2.9004	2.6478
H11	2.1745	2.5365	3.7489	3.1264	2.7527	4.3068	3.7498	3.7893	3.4698	1.7733		1.7677	1.0967	2.4550	2.7181
H12	2.1826	3.1365	3.8066	2.6340	2.7993	3.7965	3.1201	2.6112	2.7878	1.7767	1.7677		1.0945	3.5832	3.3749
C13	1.5288	2.7560	3.4673	2.7960	2.5167	3.4630	2.7447	2.7818	2.5116	1.0935	1.0967	1.0945		2.5697	2.4178
H14	1.9463	2.4514	2.9051	3.5817	2.5696	3.4700	3.4712	4.0616	3.1890	2.9004	2.4550	3.5832	2.5697		0.9664
O15	1.4271	2.7150	2.6509	3.3751	2.4178	2.5810	2.5824	3.3119	2.3403	2.6478	2.7181	3.3749	2.4178	0.9664

picture of Ethanol, 1,1-dimethyl- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	110.764	C1	C5	H3	110.154
C1	C5	H4	111.535	C1	C9	H6	110.155
C1	C9	H7	110.161	C1	C9	H8	110.967
C1	C13	H10	110.157	C1	C13	H11	110.760
C1	C13	H12	111.538	C1	O15	H14	107.243
H2	C5	H3	108.130	H2	C5	H4	107.562
H3	C5	H4	108.584	C5	C1	C9	110.761
C5	C1	C13	110.788	C5	C1	O15	109.712
H6	C9	H7	108.132	H6	C9	H8	108.679
H7	C9	H8	108.678	C9	C1	C13	110.769
C9	C1	O15	104.939	H10	C13	H11	108.129
H10	C13	H12	108.587	H11	C13	H12	107.558
C13	C1	O15	109.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.251
2	H	0.154
3	H	0.182
4	H	0.167
5	C	-0.518
6	H	0.180
7	H	0.180
8	H	0.163
9	C	-0.504
10	H	0.182
11	H	0.155
12	H	0.167
13	C	-0.518
14	H	0.398
15	O	-0.638

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.228	0.004	-0.915	1.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.114	0.005	2.857
y	0.005	-32.928	0.008
z	2.857	0.008	-33.799

Traceless
	x	y	z
x	2.249	0.005	2.857
y	0.005	-0.471	0.008
z	2.857	0.008	-1.778

Polar
3z²-r²	-3.555
x²-y²	1.813
xy	0.005
xz	2.857
yz	0.008

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	124.791
(<r²>)^1/2	11.171

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H10O (Ethanol, 1,1-dimethyl-)

using model chemistry: mPW1PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)